2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIOL(3010-96-6) ¹H NMR

Product Name2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIOL

CAS 3010-96-6

Molecular FormulaC8H16O2

Molecular Weight144.21

InChIInChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3

InChIKey FQXGHZNSUOHCLO-UHFFFAOYSA-N

SmilesC1(O)C(C)(C)C(O)C1(C)C

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Mass

MS-NW-8666          
2,2,4,4-tetramethyl-1,3-cyclobutanediol
C8H16O2             (Mass of molecular ion:    144)

   Source Temperature: 270 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       5.2
      29.0       4.9
      31.0       2.0
      39.0       5.5
      41.0       7.3
      42.0       1.2
      43.0      16.2
      44.0       2.8
      45.0       1.6
      53.0       1.7
      54.0       4.1
      55.0       5.5
      57.0      62.4
      58.0       2.1
      71.0       3.8
      72.0     100.0
      73.0       4.8
      83.0       1.0
      97.0       7.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₁₆ O₂	0.040 g : 0.5 ml DMSO-d₆
2,2,4,4-tetramethyl-1,3-cyclobutanediol

    Assign.     Shift(ppm)

      A     *1      4.54
      B     *1      4.52
      C     *2      3.286
      D     *2      3.146
      E     *3      0.982
      F     *3      0.904
      G     *3      0.835
     
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   1816.53   4.546     96
   1811.65   4.534    113
   1810.18   4.530    118
   1805.30   4.518    106
   1315.92   3.293     90
   1311.04   3.281     89
   1259.89   3.153    105
   1255.00   3.141    103
    392.46   0.983    596
    361.45   0.905   1000
    333.74   0.836    680

in CDCl3